REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2anc_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGRGQD SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 Q N 1.225 121.033 119.800 0.012 0.000 2.296 3 Q HA 0.553 4.883 4.340 -0.016 0.000 0.257 3 Q C 0.214 176.221 176.000 0.012 0.000 0.942 3 Q CA 0.699 56.510 55.803 0.013 0.000 0.939 3 Q CB 1.212 29.960 28.738 0.017 0.000 1.198 3 Q HN 0.781 nan 8.270 nan 0.000 0.429 4 G N 1.797 110.602 108.800 0.009 0.000 2.535 4 G HA2 0.534 4.484 3.960 -0.016 0.000 0.303 4 G HA3 0.534 4.484 3.960 -0.016 0.000 0.303 4 G C -0.791 174.089 174.900 -0.034 0.000 1.237 4 G CA -0.425 44.679 45.100 0.007 0.000 0.986 4 G HN 0.574 nan 8.290 nan 0.000 0.494 5 T N -0.024 114.487 114.554 -0.071 0.000 2.856 5 T HA 0.428 4.769 4.350 -0.016 0.000 0.283 5 T C -0.873 173.633 174.700 -0.323 0.000 1.008 5 T CA -0.310 61.645 62.100 -0.241 0.000 0.997 5 T CB 1.733 70.359 68.868 -0.404 0.000 0.992 5 T HN 0.306 nan 8.240 nan 0.000 0.454 6 L N 3.582 124.590 121.223 -0.359 0.000 2.272 6 L HA 0.479 4.810 4.340 -0.016 0.000 0.289 6 L C -1.567 175.037 176.870 -0.443 0.000 1.032 6 L CA -0.589 54.081 54.840 -0.283 0.000 0.810 6 L CB 0.085 42.063 42.059 -0.135 0.000 1.205 6 L HN 0.623 nan 8.230 nan 0.000 0.422 7 Y N 5.913 126.060 120.300 -0.254 0.000 2.402 7 Y HA 0.444 4.985 4.550 -0.016 0.000 0.332 7 Y C 0.123 175.947 175.900 -0.127 0.000 0.960 7 Y CA -0.561 57.364 58.100 -0.291 0.000 1.228 7 Y CB 0.859 38.860 38.460 -0.766 0.000 1.120 7 Y HN 0.418 nan 8.280 nan 0.000 0.491 8 I N 4.861 125.508 120.570 0.129 0.000 2.379 8 I HA 0.158 4.318 4.170 -0.016 0.000 0.290 8 I C -0.551 175.734 176.117 0.280 0.000 1.063 8 I CA -0.349 61.061 61.300 0.184 0.000 1.351 8 I CB 0.269 38.371 38.000 0.171 0.000 1.410 8 I HN 0.229 nan 8.210 nan 0.000 0.505 9 V N 5.885 125.944 119.914 0.240 0.000 2.384 9 V HA 0.408 4.518 4.120 -0.016 0.000 0.287 9 V C 0.054 176.209 176.094 0.101 0.000 1.020 9 V CA -0.274 62.142 62.300 0.193 0.000 0.850 9 V CB 1.366 33.303 31.823 0.190 0.000 0.987 9 V HN 0.750 nan 8.190 nan 0.000 0.436 10 S N 2.688 118.372 115.700 -0.026 0.000 2.599 10 S HA 0.994 5.455 4.470 -0.016 0.000 0.294 10 S C -0.309 173.829 174.600 -0.770 0.000 1.094 10 S CA -0.324 57.759 58.200 -0.196 0.000 0.931 10 S CB 2.144 65.411 63.200 0.110 0.000 1.093 10 S HN 1.308 nan 8.310 nan 0.000 0.488 11 A N 2.124 124.549 122.820 -0.658 0.000 2.581 11 A HA 0.709 5.020 4.320 -0.016 0.000 0.294 11 A C -3.289 174.129 177.584 -0.277 0.000 1.035 11 A CA -1.144 50.429 52.037 -0.774 0.000 0.684 11 A CB 0.503 19.201 19.000 -0.504 0.000 1.282 11 A HN 0.502 nan 8.150 nan 0.000 0.417 12 P HA 0.300 nan 4.420 nan 0.000 0.274 12 P C 0.263 177.550 177.300 -0.022 0.000 1.237 12 P CA -0.029 63.075 63.100 0.007 0.000 0.793 12 P CB 1.047 32.789 31.700 0.069 0.000 0.977 13 S N 0.069 115.770 115.700 0.002 0.000 2.546 13 S HA 0.324 4.785 4.470 -0.016 0.000 0.290 13 S C 1.310 175.907 174.600 -0.005 0.000 1.290 13 S CA 1.242 59.438 58.200 -0.007 0.000 1.069 13 S CB -1.436 61.764 63.200 0.001 0.000 0.846 13 S HN 0.898 nan 8.310 nan 0.000 0.495 14 G N 2.713 111.507 108.800 -0.009 0.000 2.148 14 G HA2 -0.094 3.856 3.960 -0.016 0.000 0.203 14 G HA3 -0.094 3.856 3.960 -0.016 0.000 0.203 14 G C 0.487 175.386 174.900 -0.002 0.000 0.993 14 G CA 0.067 45.165 45.100 -0.003 0.000 0.661 14 G HN 1.270 nan 8.290 nan 0.000 0.518 15 A N -0.418 122.392 122.820 -0.016 0.000 2.288 15 A HA 0.643 4.953 4.320 -0.016 0.000 0.216 15 A C 2.370 179.954 177.584 -0.001 0.000 1.199 15 A CA 1.795 53.819 52.037 -0.022 0.000 0.891 15 A CB -0.074 18.883 19.000 -0.072 0.000 0.923 15 A HN 2.335 nan 8.150 nan 0.000 0.500 16 G N 0.332 109.140 108.800 0.014 0.000 2.141 16 G HA2 -0.325 3.626 3.960 -0.016 0.000 0.242 16 G HA3 -0.325 3.626 3.960 -0.016 0.000 0.242 16 G C 0.946 175.866 174.900 0.034 0.000 0.982 16 G CA 1.011 46.152 45.100 0.069 0.000 0.662 16 G HN 0.622 nan 8.290 nan 0.000 0.527 17 K N 0.945 121.326 120.400 -0.031 0.000 2.077 17 K HA -0.240 4.070 4.320 -0.016 0.000 0.213 17 K C 2.670 179.244 176.600 -0.042 0.000 1.051 17 K CA 2.732 58.982 56.287 -0.061 0.000 0.929 17 K CB -0.300 32.142 32.500 -0.097 0.000 0.715 17 K HN 0.661 nan 8.250 nan 0.000 0.451 18 S N -0.232 115.452 115.700 -0.027 0.000 2.388 18 S HA -0.022 4.439 4.470 -0.016 0.000 0.223 18 S C 2.039 176.629 174.600 -0.017 0.000 1.034 18 S CA 0.903 59.083 58.200 -0.033 0.000 0.963 18 S CB -0.040 63.140 63.200 -0.033 0.000 0.827 18 S HN 0.291 nan 8.310 nan 0.000 0.481 19 S N 2.718 118.437 115.700 0.031 0.000 2.370 19 S HA -0.014 4.446 4.470 -0.016 0.000 0.226 19 S C 1.788 176.493 174.600 0.176 0.000 1.033 19 S CA 1.163 59.418 58.200 0.093 0.000 1.011 19 S CB -0.664 62.607 63.200 0.118 0.000 0.852 19 S HN 0.320 nan 8.310 nan 0.000 0.457 20 L N 1.190 122.485 121.223 0.121 0.000 1.970 20 L HA -0.105 4.225 4.340 -0.016 0.000 0.212 20 L C 2.262 179.039 176.870 -0.155 0.000 1.071 20 L CA 1.456 56.252 54.840 -0.074 0.000 0.751 20 L CB -0.464 41.490 42.059 -0.176 0.000 0.889 20 L HN 0.297 nan 8.230 nan 0.000 0.432 21 I N -1.207 119.257 120.570 -0.176 0.000 2.335 21 I HA -0.289 3.871 4.170 -0.016 0.000 0.251 21 I C 2.540 178.505 176.117 -0.254 0.000 1.129 21 I CA 0.843 61.960 61.300 -0.304 0.000 1.402 21 I CB -0.415 37.440 38.000 -0.242 0.000 1.069 21 I HN 0.416 nan 8.210 nan 0.000 0.424 22 Q N 0.811 120.529 119.800 -0.136 0.000 2.049 22 Q HA -0.105 4.225 4.340 -0.016 0.000 0.198 22 Q C 2.549 178.495 176.000 -0.089 0.000 0.971 22 Q CA 1.816 57.556 55.803 -0.105 0.000 0.833 22 Q CB -0.395 28.306 28.738 -0.061 0.000 0.896 22 Q HN 0.549 nan 8.270 nan 0.000 0.434 23 A N 0.988 123.788 122.820 -0.034 0.000 1.940 23 A HA -0.191 4.119 4.320 -0.016 0.000 0.219 23 A C 2.119 179.650 177.584 -0.089 0.000 1.176 23 A CA 1.466 53.500 52.037 -0.006 0.000 0.631 23 A CB -0.695 18.381 19.000 0.125 0.000 0.814 23 A HN 0.346 nan 8.150 nan 0.000 0.446 24 L N -0.485 120.634 121.223 -0.173 0.000 2.083 24 L HA -0.055 4.276 4.340 -0.016 0.000 0.209 24 L C 2.111 178.857 176.870 -0.207 0.000 1.083 24 L CA 1.589 56.288 54.840 -0.234 0.000 0.752 24 L CB -0.371 41.448 42.059 -0.400 0.000 0.899 24 L HN 0.398 nan 8.230 nan 0.000 0.433 25 L N -0.936 120.166 121.223 -0.202 0.000 2.395 25 L HA -0.101 4.229 4.340 -0.016 0.000 0.218 25 L C 2.173 178.974 176.870 -0.116 0.000 1.130 25 L CA 0.667 55.411 54.840 -0.160 0.000 0.826 25 L CB -0.395 41.572 42.059 -0.154 0.000 0.941 25 L HN 0.255 nan 8.230 nan 0.000 0.451 26 K N -0.427 119.915 120.400 -0.098 0.000 2.418 26 K HA 0.004 4.315 4.320 -0.016 0.000 0.195 26 K C 0.896 177.455 176.600 -0.068 0.000 1.035 26 K CA 1.047 57.291 56.287 -0.073 0.000 1.003 26 K CB 0.063 32.531 32.500 -0.053 0.000 0.793 26 K HN 0.314 nan 8.250 nan 0.000 0.494 27 T N -1.564 112.942 114.554 -0.079 0.000 3.448 27 T HA 0.272 4.613 4.350 -0.016 0.000 0.271 27 T C -0.431 174.218 174.700 -0.085 0.000 1.002 27 T CA -0.623 61.435 62.100 -0.070 0.000 0.995 27 T CB 0.230 69.063 68.868 -0.058 0.000 1.153 27 T HN -0.068 nan 8.240 nan 0.000 0.510 28 Q N 1.864 121.601 119.800 -0.106 0.000 2.364 28 Q HA 0.386 4.716 4.340 -0.016 0.000 0.251 28 Q C -2.921 172.968 176.000 -0.185 0.000 0.927 28 Q CA -1.331 54.394 55.803 -0.130 0.000 0.924 28 Q CB 2.537 31.208 28.738 -0.112 0.000 1.419 28 Q HN 0.178 nan 8.270 nan 0.000 0.427 29 P HA 0.019 nan 4.420 nan 0.000 0.271 29 P C 0.373 177.415 177.300 -0.430 0.000 1.233 29 P CA -0.065 62.757 63.100 -0.464 0.000 0.789 29 P CB 0.919 32.035 31.700 -0.973 0.000 0.951 30 L N 0.453 121.487 121.223 -0.314 0.000 2.201 30 L HA -0.179 4.151 4.340 -0.016 0.000 0.212 30 L C 2.341 179.168 176.870 -0.072 0.000 1.105 30 L CA 1.479 56.241 54.840 -0.131 0.000 0.775 30 L CB -1.057 40.984 42.059 -0.030 0.000 0.913 30 L HN 0.475 nan 8.230 nan 0.000 0.440 31 Y N -2.243 118.068 120.300 0.019 0.000 2.578 31 Y HA 0.052 4.592 4.550 -0.017 0.000 0.297 31 Y C 1.414 177.329 175.900 0.025 0.000 1.176 31 Y CA -0.047 58.065 58.100 0.019 0.000 1.315 31 Y CB -0.701 37.766 38.460 0.012 0.000 1.031 31 Y HN 0.086 nan 8.280 nan 0.000 0.524 32 D N -0.338 120.016 120.400 -0.076 0.000 2.716 32 D HA 0.150 4.781 4.640 -0.016 0.000 0.273 32 D C -0.027 176.294 176.300 0.036 0.000 1.024 32 D CA 1.071 55.072 54.000 0.002 0.000 0.944 32 D CB 0.421 41.181 40.800 -0.067 0.000 1.186 32 D HN 0.172 nan 8.370 nan 0.000 0.485 33 T N 0.592 115.149 114.554 0.005 0.000 2.952 33 T HA 0.581 4.921 4.350 -0.016 0.000 0.305 33 T C -0.780 173.956 174.700 0.060 0.000 1.064 33 T CA -0.688 61.462 62.100 0.085 0.000 1.008 33 T CB 2.885 71.810 68.868 0.095 0.000 1.078 33 T HN -0.202 nan 8.240 nan 0.000 0.459 34 Q N 0.702 120.577 119.800 0.125 0.000 2.456 34 Q HA 0.714 5.044 4.340 -0.016 0.000 0.284 34 Q C -1.322 174.764 176.000 0.144 0.000 1.061 34 Q CA -0.935 54.919 55.803 0.084 0.000 0.799 34 Q CB 3.277 32.052 28.738 0.061 0.000 1.445 34 Q HN 0.497 nan 8.270 nan 0.000 0.411 35 V N 0.934 120.891 119.914 0.072 0.000 2.539 35 V HA 0.342 4.453 4.120 -0.016 0.000 0.292 35 V C -0.205 175.924 176.094 0.058 0.000 1.045 35 V CA -0.020 62.331 62.300 0.085 0.000 0.945 35 V CB 1.833 33.657 31.823 0.002 0.000 0.993 35 V HN 0.848 nan 8.190 nan 0.000 0.464 36 S N 4.014 119.758 115.700 0.074 0.000 2.558 36 S HA 0.245 4.706 4.470 -0.016 0.000 0.291 36 S C -0.378 174.231 174.600 0.015 0.000 1.306 36 S CA -0.284 57.944 58.200 0.047 0.000 1.056 36 S CB 0.486 63.719 63.200 0.055 0.000 0.836 36 S HN 0.727 nan 8.310 nan 0.000 0.504 37 V N 3.245 123.180 119.914 0.035 0.000 2.459 37 V HA 0.519 4.629 4.120 -0.016 0.000 0.295 37 V C 0.055 176.190 176.094 0.069 0.000 1.029 37 V CA -0.826 61.503 62.300 0.048 0.000 0.874 37 V CB 1.775 33.729 31.823 0.219 0.000 0.985 37 V HN 0.743 nan 8.190 nan 0.000 0.438 38 S N 1.732 117.464 115.700 0.054 0.000 2.451 38 S HA 0.495 4.955 4.470 -0.016 0.000 0.301 38 S C -0.407 174.384 174.600 0.318 0.000 1.116 38 S CA -0.466 57.843 58.200 0.182 0.000 1.093 38 S CB 0.457 63.802 63.200 0.241 0.000 1.017 38 S HN 0.832 nan 8.310 nan 0.000 0.482 39 H N 1.485 120.805 119.070 0.417 0.000 2.848 39 H HA 0.314 4.861 4.556 -0.015 0.000 0.317 39 H C 0.602 176.246 175.328 0.527 0.000 1.046 39 H CA 0.651 56.983 56.048 0.474 0.000 1.470 39 H CB 0.668 30.697 29.762 0.446 0.000 1.483 39 H HN 0.367 nan 8.280 nan 0.000 0.548 40 T N 0.878 115.700 114.554 0.447 0.000 2.916 40 T HA 0.215 4.555 4.350 -0.016 0.000 0.292 40 T C 1.085 175.792 174.700 0.011 0.000 1.055 40 T CA -0.343 61.767 62.100 0.016 0.000 1.009 40 T CB 1.104 69.744 68.868 -0.380 0.000 1.118 40 T HN 0.740 nan 8.240 nan 0.000 0.497 41 T N 0.043 114.390 114.554 -0.346 0.000 3.040 41 T HA 0.239 4.579 4.350 -0.016 0.000 0.250 41 T C 0.945 175.504 174.700 -0.236 0.000 1.058 41 T CA -0.374 61.516 62.100 -0.349 0.000 0.988 41 T CB -0.088 68.348 68.868 -0.721 0.000 0.993 41 T HN 0.746 nan 8.240 nan 0.000 0.519 42 R N 0.898 121.300 120.500 -0.162 0.000 2.584 42 R HA 0.462 4.793 4.340 -0.016 0.000 0.253 42 R C -0.397 175.944 176.300 0.069 0.000 1.251 42 R CA -0.833 55.257 56.100 -0.017 0.000 1.129 42 R CB 0.147 30.483 30.300 0.060 0.000 1.239 42 R HN -0.026 nan 8.270 nan 0.000 0.595 43 Q N 1.086 120.907 119.800 0.034 0.000 2.243 43 Q HA 0.299 4.629 4.340 -0.016 0.000 0.252 43 Q C -2.104 173.782 176.000 -0.190 0.000 0.909 43 Q CA -2.266 53.493 55.803 -0.073 0.000 0.922 43 Q CB 1.363 30.076 28.738 -0.042 0.000 1.215 43 Q HN 0.503 nan 8.270 nan 0.000 0.427 44 P HA 0.185 nan 4.420 nan 0.000 0.273 44 P C -0.237 176.888 177.300 -0.293 0.000 1.428 44 P CA -0.125 62.525 63.100 -0.750 0.000 0.995 44 P CB 0.498 31.462 31.700 -1.227 0.000 1.286 45 R N 3.692 124.118 120.500 -0.123 0.000 2.919 45 R HA 0.198 4.528 4.340 -0.016 0.000 0.284 45 R C -1.857 174.390 176.300 -0.087 0.000 1.104 45 R CA -1.366 54.694 56.100 -0.067 0.000 1.207 45 R CB -1.164 29.135 30.300 -0.002 0.000 1.162 45 R HN 0.313 nan 8.270 nan 0.000 0.561 46 P HA -0.052 nan 4.420 nan 0.000 0.261 46 P C 0.411 177.663 177.300 -0.080 0.000 1.183 46 P CA 1.336 64.401 63.100 -0.058 0.000 0.761 46 P CB 0.496 32.177 31.700 -0.032 0.000 0.785 47 G N 2.569 111.311 108.800 -0.096 0.000 2.358 47 G HA2 -0.227 3.724 3.960 -0.016 0.000 0.224 47 G HA3 -0.227 3.724 3.960 -0.016 0.000 0.224 47 G C -0.016 174.671 174.900 -0.355 0.000 1.073 47 G CA -0.397 44.621 45.100 -0.137 0.000 0.635 47 G HN 0.567 nan 8.290 nan 0.000 0.509 48 E N 0.893 120.858 120.200 -0.392 0.000 2.257 48 E HA 0.451 4.791 4.350 -0.016 0.000 0.278 48 E C -0.358 176.218 176.600 -0.041 0.000 1.049 48 E CA 0.089 56.229 56.400 -0.434 0.000 0.876 48 E CB 2.425 32.114 29.700 -0.019 0.000 1.035 48 E HN 0.482 nan 8.360 nan 0.000 0.419 49 V N 4.141 124.184 119.914 0.216 0.000 2.769 49 V HA 0.158 4.269 4.120 -0.016 0.000 0.312 49 V C -0.282 176.128 176.094 0.527 0.000 1.061 49 V CA -0.802 61.690 62.300 0.320 0.000 0.931 49 V CB 1.816 33.760 31.823 0.203 0.000 1.010 49 V HN 0.794 nan 8.190 nan 0.000 0.433 50 H N 4.451 123.766 119.070 0.407 0.000 2.848 50 H HA 0.368 4.914 4.556 -0.017 0.000 0.341 50 H C 1.011 176.213 175.328 -0.210 0.000 1.060 50 H CA 1.406 57.593 56.048 0.232 0.000 1.444 50 H CB 1.252 31.188 29.762 0.291 0.000 1.446 50 H HN 1.286 nan 8.280 nan 0.000 0.583 51 G N 4.505 112.417 108.800 -1.480 0.000 2.729 51 G HA2 -0.327 3.623 3.960 -0.016 0.000 0.216 51 G HA3 -0.327 3.623 3.960 -0.016 0.000 0.216 51 G C 1.154 175.580 174.900 -0.789 0.000 1.252 51 G CA 0.476 44.591 45.100 -1.642 0.000 0.751 51 G HN 0.605 nan 8.290 nan 0.000 0.527 52 E N -0.168 119.814 120.200 -0.364 0.000 2.024 52 E HA 0.035 4.376 4.350 -0.016 0.000 0.190 52 E C 2.143 178.585 176.600 -0.264 0.000 0.974 52 E CA 1.038 57.309 56.400 -0.214 0.000 0.810 52 E CB 0.158 29.820 29.700 -0.064 0.000 0.775 52 E HN 0.689 nan 8.360 nan 0.000 0.453 53 H N -2.034 116.954 119.070 -0.136 0.000 2.415 53 H HA 0.147 4.693 4.556 -0.016 0.000 0.297 53 H C -0.227 174.879 175.328 -0.370 0.000 1.048 53 H CA 1.085 57.059 56.048 -0.123 0.000 1.365 53 H CB 0.366 30.215 29.762 0.145 0.000 1.421 53 H HN 0.075 nan 8.280 nan 0.000 0.533 54 Y N -2.488 117.595 120.300 -0.361 0.000 2.725 54 Y HA 0.252 4.792 4.550 -0.017 0.000 0.333 54 Y C -1.389 174.060 175.900 -0.752 0.000 1.242 54 Y CA -1.289 56.461 58.100 -0.584 0.000 1.059 54 Y CB 1.133 38.968 38.460 -1.041 0.000 1.306 54 Y HN -0.206 nan 8.280 nan 0.000 0.454 55 F N 2.386 122.202 119.950 -0.224 0.000 2.387 55 F HA 0.388 4.907 4.527 -0.014 0.000 0.332 55 F C -0.817 175.187 175.800 0.340 0.000 1.174 55 F CA -0.715 57.248 58.000 -0.062 0.000 1.257 55 F CB -0.223 38.565 39.000 -0.353 0.000 1.569 55 F HN 0.170 nan 8.300 nan 0.000 0.554 56 F N 2.009 122.309 119.950 0.582 0.000 2.571 56 F HA 0.239 4.756 4.527 -0.017 0.000 0.390 56 F C 0.711 176.703 175.800 0.320 0.000 1.043 56 F CA -0.281 57.929 58.000 0.350 0.000 1.164 56 F CB -0.207 38.911 39.000 0.198 0.000 1.049 56 F HN 0.094 nan 8.300 nan 0.000 0.552 57 V N 0.628 120.797 119.914 0.426 0.000 3.164 57 V HA 0.594 4.704 4.120 -0.016 0.000 0.313 57 V C -0.109 176.090 176.094 0.175 0.000 1.188 57 V CA -1.328 61.146 62.300 0.291 0.000 1.058 57 V CB 1.676 33.678 31.823 0.297 0.000 1.110 57 V HN 0.553 nan 8.190 nan 0.000 0.453 58 N N 0.358 119.136 118.700 0.130 0.000 2.326 58 N HA 0.239 4.969 4.740 -0.016 0.000 0.239 58 N C 1.096 176.649 175.510 0.072 0.000 1.301 58 N CA -0.042 53.069 53.050 0.103 0.000 0.909 58 N CB 0.036 38.584 38.487 0.101 0.000 1.156 58 N HN 0.849 nan 8.380 nan 0.000 0.462 59 H N -0.146 118.958 119.070 0.057 0.000 2.428 59 H HA -0.037 4.509 4.556 -0.017 0.000 0.296 59 H C 0.470 175.808 175.328 0.018 0.000 1.062 59 H CA 0.947 57.004 56.048 0.016 0.000 1.350 59 H CB 0.493 30.253 29.762 -0.002 0.000 1.403 59 H HN 0.531 nan 8.280 nan 0.000 0.533 60 D N 0.809 121.296 120.400 0.144 0.000 2.091 60 D HA -0.124 4.507 4.640 -0.016 0.000 0.199 60 D C 2.057 178.385 176.300 0.047 0.000 0.980 60 D CA 0.637 54.679 54.000 0.070 0.000 0.831 60 D CB -0.009 40.820 40.800 0.049 0.000 0.987 60 D HN 0.444 nan 8.370 nan 0.000 0.460 61 E N -0.226 120.006 120.200 0.054 0.000 2.118 61 E HA -0.186 4.154 4.350 -0.016 0.000 0.195 61 E C 2.030 178.624 176.600 -0.010 0.000 0.992 61 E CA 0.583 56.989 56.400 0.010 0.000 0.804 61 E CB -0.105 29.609 29.700 0.022 0.000 0.741 61 E HN 0.133 nan 8.360 nan 0.000 0.458 62 F N 1.442 121.345 119.950 -0.079 0.000 2.146 62 F HA -0.105 4.415 4.527 -0.013 0.000 0.298 62 F C 2.172 177.904 175.800 -0.114 0.000 1.096 62 F CA 1.360 59.314 58.000 -0.076 0.000 1.275 62 F CB 0.110 39.058 39.000 -0.087 0.000 1.008 62 F HN -0.143 nan 8.300 nan 0.000 0.480 63 K N -0.115 120.347 120.400 0.104 0.000 2.288 63 K HA -0.135 4.176 4.320 -0.016 0.000 0.201 63 K C 1.871 178.447 176.600 -0.040 0.000 1.048 63 K CA 1.231 57.520 56.287 0.002 0.000 0.956 63 K CB -0.077 32.408 32.500 -0.024 0.000 0.746 63 K HN 0.409 nan 8.250 nan 0.000 0.461 64 E N 0.616 120.778 120.200 -0.064 0.000 2.016 64 E HA -0.138 4.203 4.350 -0.016 0.000 0.190 64 E C 1.994 178.497 176.600 -0.163 0.000 0.985 64 E CA 1.179 57.522 56.400 -0.096 0.000 0.802 64 E CB -0.069 29.574 29.700 -0.096 0.000 0.762 64 E HN 0.196 nan 8.360 nan 0.000 0.448 65 M N 0.706 120.147 119.600 -0.266 0.000 2.143 65 M HA -0.225 4.245 4.480 -0.016 0.000 0.258 65 M C 2.185 178.261 176.300 -0.372 0.000 1.071 65 M CA 1.234 56.263 55.300 -0.452 0.000 1.088 65 M CB -0.311 31.803 32.600 -0.809 0.000 1.360 65 M HN 0.149 nan 8.290 nan 0.000 0.404 66 I N 0.112 120.553 120.570 -0.215 0.000 2.286 66 I HA -0.230 3.930 4.170 -0.016 0.000 0.248 66 I C 2.704 178.787 176.117 -0.058 0.000 1.115 66 I CA 1.893 63.129 61.300 -0.106 0.000 1.392 66 I CB -1.534 36.445 38.000 -0.036 0.000 1.065 66 I HN 0.414 nan 8.210 nan 0.000 0.418 67 S N 2.639 118.299 115.700 -0.066 0.000 2.345 67 S HA -0.185 4.276 4.470 -0.016 0.000 0.220 67 S C 1.742 176.314 174.600 -0.046 0.000 1.031 67 S CA 0.588 58.765 58.200 -0.038 0.000 0.996 67 S CB -0.640 62.536 63.200 -0.040 0.000 0.882 67 S HN 0.561 nan 8.310 nan 0.000 0.445 68 R N 1.545 121.994 120.500 -0.085 0.000 2.541 68 R HA 0.309 4.639 4.340 -0.016 0.000 0.245 68 R C -0.030 176.215 176.300 -0.092 0.000 1.154 68 R CA 0.445 56.494 56.100 -0.084 0.000 1.179 68 R CB -0.876 29.364 30.300 -0.100 0.000 1.189 68 R HN 0.291 nan 8.270 nan 0.000 0.526 69 D N 0.634 120.992 120.400 -0.071 0.000 2.699 69 D HA -0.191 4.440 4.640 -0.016 0.000 0.239 69 D C -0.163 176.071 176.300 -0.110 0.000 1.136 69 D CA 0.939 54.916 54.000 -0.038 0.000 0.668 69 D CB -0.703 40.093 40.800 -0.006 0.000 1.060 69 D HN 0.585 nan 8.370 nan 0.000 0.429 70 A N 0.443 123.104 122.820 -0.265 0.000 2.412 70 A HA 0.373 4.684 4.320 -0.016 0.000 0.253 70 A C -0.097 177.107 177.584 -0.633 0.000 1.334 70 A CA 0.084 51.846 52.037 -0.458 0.000 0.929 70 A CB -0.120 18.505 19.000 -0.625 0.000 0.983 70 A HN 0.194 nan 8.150 nan 0.000 0.508 71 F N -2.829 117.067 119.950 -0.090 0.000 2.601 71 F HA 0.465 4.986 4.527 -0.010 0.000 0.309 71 F C 0.473 176.310 175.800 0.061 0.000 1.089 71 F CA -1.095 56.893 58.000 -0.020 0.000 0.940 71 F CB 1.860 40.839 39.000 -0.036 0.000 1.273 71 F HN -0.050 nan 8.300 nan 0.000 0.450 72 L N 1.010 122.444 121.223 0.353 0.000 2.253 72 L HA 0.239 4.569 4.340 -0.016 0.000 0.205 72 L C -0.108 176.859 176.870 0.163 0.000 1.078 72 L CA 1.201 56.156 54.840 0.192 0.000 0.805 72 L CB -0.211 41.932 42.059 0.140 0.000 0.963 72 L HN 0.735 nan 8.230 nan 0.000 0.459 73 E N -1.135 119.177 120.200 0.186 0.000 2.375 73 E HA 0.466 4.806 4.350 -0.016 0.000 0.280 73 E C -1.010 175.636 176.600 0.076 0.000 0.972 73 E CA -0.815 55.633 56.400 0.080 0.000 0.782 73 E CB 1.014 30.718 29.700 0.006 0.000 1.229 73 E HN 0.199 nan 8.360 nan 0.000 0.439 74 H N -0.155 118.875 119.070 -0.067 0.000 2.969 74 H HA 0.869 5.416 4.556 -0.014 0.000 0.304 74 H C -1.360 173.990 175.328 0.037 0.000 1.400 74 H CA -0.565 55.443 56.048 -0.068 0.000 1.182 74 H CB 0.479 30.099 29.762 -0.237 0.000 1.865 74 H HN 1.159 nan 8.280 nan 0.000 0.512 75 A N 0.935 123.860 122.820 0.174 0.000 5.810 75 A HA 0.498 4.808 4.320 -0.016 0.000 0.151 75 A C -1.419 176.236 177.584 0.118 0.000 0.903 75 A CA 0.034 52.138 52.037 0.111 0.000 1.207 75 A CB 0.866 19.858 19.000 -0.014 0.000 2.339 75 A HN 0.847 nan 8.150 nan 0.000 1.102 76 E N -0.317 119.882 120.200 -0.001 0.000 2.275 76 E HA 0.615 4.955 4.350 -0.016 0.000 0.270 76 E C -2.172 174.433 176.600 0.007 0.000 0.882 76 E CA -0.520 55.805 56.400 -0.125 0.000 0.758 76 E CB 2.281 31.821 29.700 -0.267 0.000 1.195 76 E HN 0.584 nan 8.360 nan 0.000 0.419 77 V N 6.882 126.875 119.914 0.133 0.000 2.577 77 V HA 0.278 4.388 4.120 -0.016 0.000 0.303 77 V C 0.195 176.564 176.094 0.458 0.000 1.042 77 V CA -0.210 62.189 62.300 0.164 0.000 0.872 77 V CB 1.089 32.867 31.823 -0.076 0.000 0.998 77 V HN 0.934 nan 8.190 nan 0.000 0.423 78 F N 4.094 124.039 119.950 -0.008 0.000 3.087 78 F HA -0.303 4.214 4.527 -0.017 0.000 0.286 78 F C 0.809 176.615 175.800 0.010 0.000 0.810 78 F CA 1.282 59.284 58.000 0.004 0.000 1.024 78 F CB -1.255 37.750 39.000 0.008 0.000 1.278 78 F HN 1.006 nan 8.300 nan 0.000 0.433 79 G N -0.381 108.381 108.800 -0.062 0.000 3.211 79 G HA2 -0.059 3.891 3.960 -0.016 0.000 0.202 79 G HA3 -0.059 3.891 3.960 -0.016 0.000 0.202 79 G C -0.166 174.649 174.900 -0.142 0.000 1.035 79 G CA 0.040 45.010 45.100 -0.217 0.000 0.846 79 G HN 0.592 nan 8.290 nan 0.000 0.464 80 N N -1.035 117.633 118.700 -0.053 0.000 2.938 80 N HA 0.737 5.467 4.740 -0.016 0.000 0.335 80 N C -1.378 173.840 175.510 -0.487 0.000 1.358 80 N CA -0.440 52.493 53.050 -0.195 0.000 0.812 80 N CB 0.715 39.076 38.487 -0.209 0.000 1.233 80 N HN 0.140 nan 8.380 nan 0.000 0.593 81 Y N -0.242 119.670 120.300 -0.646 0.000 2.350 81 Y HA 0.454 4.996 4.550 -0.013 0.000 0.338 81 Y C -1.204 174.129 175.900 -0.945 0.000 0.961 81 Y CA -0.473 57.139 58.100 -0.813 0.000 1.100 81 Y CB 1.065 38.688 38.460 -1.395 0.000 1.179 81 Y HN 0.368 nan 8.280 nan 0.000 0.454 82 Y N 1.333 121.640 120.300 0.011 0.000 2.361 82 Y HA 0.743 5.284 4.550 -0.015 0.000 0.337 82 Y C 0.341 176.383 175.900 0.238 0.000 0.965 82 Y CA -1.171 57.042 58.100 0.188 0.000 1.091 82 Y CB 2.329 40.854 38.460 0.108 0.000 1.182 82 Y HN 0.682 nan 8.280 nan 0.000 0.450 83 G N 0.658 109.646 108.800 0.314 0.000 2.696 83 G HA2 0.544 4.494 3.960 -0.016 0.000 0.295 83 G HA3 0.544 4.494 3.960 -0.016 0.000 0.295 83 G C -1.494 173.433 174.900 0.046 0.000 1.398 83 G CA -0.959 43.984 45.100 -0.260 0.000 0.920 83 G HN 0.334 nan 8.290 nan 0.000 0.492 84 T N 0.792 115.415 114.554 0.114 0.000 2.770 84 T HA 0.473 4.814 4.350 -0.016 0.000 0.297 84 T C 0.422 175.376 174.700 0.423 0.000 0.997 84 T CA -0.236 62.018 62.100 0.256 0.000 0.949 84 T CB 1.297 70.255 68.868 0.149 0.000 0.941 84 T HN 0.543 nan 8.240 nan 0.000 0.457 85 S N 2.065 118.006 115.700 0.402 0.000 2.531 85 S HA 0.143 4.603 4.470 -0.016 0.000 0.279 85 S C 1.557 176.211 174.600 0.090 0.000 1.305 85 S CA -0.582 57.764 58.200 0.242 0.000 1.058 85 S CB 0.489 63.783 63.200 0.156 0.000 0.899 85 S HN 0.776 nan 8.310 nan 0.000 0.493 86 R N 3.289 123.813 120.500 0.041 0.000 2.073 86 R HA -0.037 4.293 4.340 -0.016 0.000 0.229 86 R C 2.122 178.406 176.300 -0.026 0.000 1.120 86 R CA 1.627 57.734 56.100 0.011 0.000 0.967 86 R CB -0.317 29.985 30.300 0.004 0.000 0.862 86 R HN 0.879 nan 8.270 nan 0.000 0.436 87 E N 0.237 120.402 120.200 -0.059 0.000 2.077 87 E HA -0.206 4.134 4.350 -0.016 0.000 0.193 87 E C 1.663 178.226 176.600 -0.062 0.000 0.989 87 E CA 1.331 57.692 56.400 -0.066 0.000 0.800 87 E CB -0.124 29.522 29.700 -0.091 0.000 0.746 87 E HN 0.481 nan 8.360 nan 0.000 0.452 88 A N 0.489 123.264 122.820 -0.076 0.000 2.019 88 A HA -0.136 4.175 4.320 -0.016 0.000 0.219 88 A C 2.007 179.561 177.584 -0.049 0.000 1.164 88 A CA 1.010 52.990 52.037 -0.095 0.000 0.644 88 A CB -0.339 18.555 19.000 -0.176 0.000 0.805 88 A HN 0.278 nan 8.150 nan 0.000 0.449 89 I N -0.072 120.482 120.570 -0.026 0.000 2.141 89 I HA -0.156 4.004 4.170 -0.016 0.000 0.236 89 I C 2.301 178.410 176.117 -0.013 0.000 1.071 89 I CA 1.672 62.966 61.300 -0.010 0.000 1.345 89 I CB -0.512 37.489 38.000 0.001 0.000 1.066 89 I HN 0.379 nan 8.210 nan 0.000 0.406 90 E N -0.246 119.942 120.200 -0.020 0.000 2.209 90 E HA -0.278 4.063 4.350 -0.016 0.000 0.196 90 E C 2.137 178.728 176.600 -0.016 0.000 0.993 90 E CA 0.938 57.326 56.400 -0.020 0.000 0.819 90 E CB -0.158 29.526 29.700 -0.027 0.000 0.745 90 E HN 0.544 nan 8.360 nan 0.000 0.477 91 Q N 0.255 120.044 119.800 -0.018 0.000 1.993 91 Q HA -0.159 4.171 4.340 -0.016 0.000 0.202 91 Q C 2.426 178.426 176.000 0.001 0.000 0.984 91 Q CA 1.563 57.359 55.803 -0.012 0.000 0.837 91 Q CB -0.003 28.724 28.738 -0.018 0.000 0.902 91 Q HN 0.198 nan 8.270 nan 0.000 0.423 92 V N 1.270 121.187 119.914 0.005 0.000 2.343 92 V HA -0.255 3.855 4.120 -0.016 0.000 0.247 92 V C 2.227 178.335 176.094 0.022 0.000 1.051 92 V CA 1.449 63.762 62.300 0.021 0.000 1.036 92 V CB -0.535 31.304 31.823 0.027 0.000 0.654 92 V HN 0.355 nan 8.190 nan 0.000 0.451 93 L N 0.186 121.415 121.223 0.011 0.000 2.201 93 L HA -0.102 4.229 4.340 -0.016 0.000 0.212 93 L C 2.666 179.541 176.870 0.009 0.000 1.105 93 L CA 1.237 56.081 54.840 0.007 0.000 0.775 93 L CB -0.788 41.266 42.059 -0.008 0.000 0.913 93 L HN 0.363 nan 8.230 nan 0.000 0.440 94 A N 0.224 123.048 122.820 0.006 0.000 1.969 94 A HA -0.168 4.142 4.320 -0.016 0.000 0.218 94 A C 2.303 179.895 177.584 0.012 0.000 1.169 94 A CA 1.905 53.945 52.037 0.005 0.000 0.635 94 A CB -0.759 18.241 19.000 0.000 0.000 0.810 94 A HN 0.490 nan 8.150 nan 0.000 0.445 95 T N -4.086 110.480 114.554 0.020 0.000 3.194 95 T HA 0.383 4.723 4.350 -0.016 0.000 0.251 95 T C 1.257 175.980 174.700 0.038 0.000 1.132 95 T CA 1.037 63.154 62.100 0.029 0.000 1.028 95 T CB -0.233 68.658 68.868 0.039 0.000 0.976 95 T HN 1.694 nan 8.240 nan 0.000 0.535 96 G N 0.413 109.234 108.800 0.035 0.000 2.136 96 G HA2 -0.201 3.749 3.960 -0.016 0.000 0.242 96 G HA3 -0.201 3.749 3.960 -0.016 0.000 0.242 96 G C -0.055 174.881 174.900 0.061 0.000 0.989 96 G CA -0.086 45.038 45.100 0.041 0.000 0.682 96 G HN 0.700 nan 8.290 nan 0.000 0.522 97 V N 0.666 120.618 119.914 0.063 0.000 2.617 97 V HA 0.485 4.596 4.120 -0.016 0.000 0.298 97 V C 0.192 176.332 176.094 0.076 0.000 1.048 97 V CA -0.889 61.458 62.300 0.078 0.000 0.964 97 V CB 1.704 33.573 31.823 0.076 0.000 1.004 97 V HN 0.225 nan 8.190 nan 0.000 0.466 98 D N 2.270 122.736 120.400 0.110 0.000 2.256 98 D HA 0.446 5.077 4.640 -0.016 0.000 0.250 98 D C -0.510 175.880 176.300 0.150 0.000 1.093 98 D CA 0.083 54.170 54.000 0.144 0.000 0.882 98 D CB 1.881 42.827 40.800 0.242 0.000 1.185 98 D HN 0.232 nan 8.370 nan 0.000 0.437 99 V N 3.220 123.186 119.914 0.088 0.000 2.495 99 V HA 0.346 4.456 4.120 -0.016 0.000 0.298 99 V C -0.458 175.658 176.094 0.037 0.000 1.031 99 V CA -0.791 61.568 62.300 0.099 0.000 0.871 99 V CB 1.229 33.083 31.823 0.052 0.000 0.988 99 V HN 0.331 nan 8.190 nan 0.000 0.432 100 F N 4.790 124.802 119.950 0.104 0.000 2.385 100 F HA 0.523 5.040 4.527 -0.016 0.000 0.360 100 F C 0.081 175.918 175.800 0.062 0.000 1.122 100 F CA -0.316 57.743 58.000 0.097 0.000 1.090 100 F CB 1.339 40.359 39.000 0.032 0.000 1.150 100 F HN 0.249 nan 8.300 nan 0.000 0.472 101 L N 4.705 126.039 121.223 0.184 0.000 2.301 101 L HA 0.322 4.652 4.340 -0.016 0.000 0.278 101 L C -0.638 176.310 176.870 0.131 0.000 1.022 101 L CA -0.597 54.319 54.840 0.127 0.000 0.854 101 L CB 0.444 42.553 42.059 0.084 0.000 1.226 101 L HN 0.450 nan 8.230 nan 0.000 0.429 102 D N 6.679 127.142 120.400 0.105 0.000 2.374 102 D HA 0.379 5.010 4.640 -0.016 0.000 0.240 102 D C -0.373 175.956 176.300 0.048 0.000 1.229 102 D CA 0.067 54.111 54.000 0.074 0.000 0.895 102 D CB 0.328 41.150 40.800 0.036 0.000 1.046 102 D HN 0.459 nan 8.370 nan 0.000 0.498 103 I N -0.199 120.408 120.570 0.062 0.000 3.352 103 I HA 0.498 4.658 4.170 -0.016 0.000 0.316 103 I C -0.263 175.892 176.117 0.064 0.000 1.214 103 I CA -1.170 60.156 61.300 0.043 0.000 0.934 103 I CB 1.657 39.679 38.000 0.036 0.000 1.310 103 I HN 0.091 nan 8.210 nan 0.000 0.475 104 D N 1.356 121.772 120.400 0.027 0.000 2.423 104 D HA 0.016 4.647 4.640 -0.016 0.000 0.255 104 D C 0.901 177.253 176.300 0.088 0.000 1.174 104 D CA -0.598 53.441 54.000 0.065 0.000 1.008 104 D CB 0.915 41.688 40.800 -0.045 0.000 1.101 104 D HN 0.958 nan 8.370 nan 0.000 0.516 105 W N 0.065 121.454 121.300 0.149 0.000 2.387 105 W HA -0.152 4.499 4.660 -0.015 0.000 0.272 105 W C 1.293 177.785 176.519 -0.044 0.000 1.224 105 W CA 0.286 57.702 57.345 0.118 0.000 1.210 105 W CB -0.889 28.569 29.460 -0.003 0.000 1.125 105 W HN 0.389 nan 8.180 nan 0.000 0.572 106 Q N 0.945 120.183 119.800 -0.937 0.000 1.946 106 Q HA -0.058 4.273 4.340 -0.016 0.000 0.199 106 Q C 2.833 178.614 176.000 -0.364 0.000 0.979 106 Q CA 1.946 57.211 55.803 -0.897 0.000 0.834 106 Q CB -0.978 27.189 28.738 -0.951 0.000 0.899 106 Q HN 0.377 nan 8.270 nan 0.000 0.431 107 G N 0.835 109.481 108.800 -0.257 0.000 2.475 107 G HA2 -0.305 3.646 3.960 -0.016 0.000 0.220 107 G HA3 -0.305 3.646 3.960 -0.016 0.000 0.220 107 G C 1.475 176.338 174.900 -0.061 0.000 1.125 107 G CA 1.167 46.194 45.100 -0.121 0.000 0.755 107 G HN 0.434 nan 8.290 nan 0.000 0.565 108 A N 0.493 123.295 122.820 -0.029 0.000 1.873 108 A HA -0.181 4.129 4.320 -0.016 0.000 0.218 108 A C 2.344 179.905 177.584 -0.039 0.000 1.193 108 A CA 2.122 54.165 52.037 0.011 0.000 0.629 108 A CB -0.562 18.495 19.000 0.095 0.000 0.826 108 A HN 0.460 nan 8.150 nan 0.000 0.447 109 Q N -0.923 118.852 119.800 -0.042 0.000 2.119 109 Q HA -0.208 4.122 4.340 -0.016 0.000 0.201 109 Q C 2.328 178.305 176.000 -0.038 0.000 0.972 109 Q CA 1.573 57.355 55.803 -0.034 0.000 0.847 109 Q CB -0.186 28.556 28.738 0.006 0.000 0.903 109 Q HN 0.772 nan 8.270 nan 0.000 0.433 110 Q N 0.039 119.807 119.800 -0.053 0.000 2.135 110 Q HA -0.154 4.177 4.340 -0.016 0.000 0.204 110 Q C 1.937 177.924 176.000 -0.022 0.000 0.981 110 Q CA 1.102 56.881 55.803 -0.040 0.000 0.856 110 Q CB 0.023 28.729 28.738 -0.054 0.000 0.902 110 Q HN 0.461 nan 8.270 nan 0.000 0.425 111 I N -0.403 120.155 120.570 -0.020 0.000 2.429 111 I HA -0.151 4.010 4.170 -0.016 0.000 0.247 111 I C 2.202 178.307 176.117 -0.019 0.000 1.099 111 I CA 0.427 61.721 61.300 -0.010 0.000 1.422 111 I CB -0.250 37.751 38.000 0.002 0.000 1.112 111 I HN 0.055 nan 8.210 nan 0.000 0.430 112 R N 0.590 121.072 120.500 -0.030 0.000 2.204 112 R HA -0.288 4.043 4.340 -0.016 0.000 0.253 112 R C 2.203 178.487 176.300 -0.027 0.000 1.172 112 R CA 1.759 57.837 56.100 -0.036 0.000 0.994 112 R CB -0.269 29.996 30.300 -0.060 0.000 0.874 112 R HN 0.385 nan 8.270 nan 0.000 0.462 113 Q N 0.991 120.777 119.800 -0.024 0.000 1.984 113 Q HA -0.100 4.230 4.340 -0.016 0.000 0.196 113 Q C 1.054 177.040 176.000 -0.023 0.000 0.975 113 Q CA 1.692 57.483 55.803 -0.020 0.000 0.827 113 Q CB 0.232 28.960 28.738 -0.016 0.000 0.894 113 Q HN 0.133 nan 8.270 nan 0.000 0.438 114 K N -0.757 119.631 120.400 -0.020 0.000 2.444 114 K HA 0.182 4.492 4.320 -0.016 0.000 0.193 114 K C -0.187 176.390 176.600 -0.039 0.000 1.024 114 K CA 0.101 56.373 56.287 -0.025 0.000 1.077 114 K CB 0.583 33.077 32.500 -0.011 0.000 0.833 114 K HN 0.193 nan 8.250 nan 0.000 0.517 115 M N 1.314 120.891 119.600 -0.037 0.000 3.269 115 M HA 0.153 4.623 4.480 -0.016 0.000 0.340 115 M C -2.293 173.991 176.300 -0.026 0.000 1.662 115 M CA -1.486 53.787 55.300 -0.044 0.000 0.547 115 M CB 1.101 33.683 32.600 -0.030 0.000 1.449 115 M HN -0.179 nan 8.290 nan 0.000 0.459 116 P HA -0.136 nan 4.420 nan 0.000 0.223 116 P C 0.821 178.217 177.300 0.160 0.000 1.144 116 P CA 1.549 64.669 63.100 0.034 0.000 0.783 116 P CB 0.047 31.758 31.700 0.020 0.000 0.771 117 H N -0.376 118.663 119.070 -0.052 0.000 2.551 117 H HA 0.346 4.893 4.556 -0.015 0.000 0.266 117 H C 0.985 176.259 175.328 -0.090 0.000 0.964 117 H CA -0.465 55.546 56.048 -0.062 0.000 1.180 117 H CB -0.684 29.043 29.762 -0.058 0.000 1.408 117 H HN 0.097 nan 8.280 nan 0.000 0.563 118 A N 1.692 124.526 122.820 0.024 0.000 2.462 118 A HA 0.306 4.617 4.320 -0.016 0.000 0.243 118 A C 0.491 178.035 177.584 -0.067 0.000 1.076 118 A CA -0.292 51.703 52.037 -0.069 0.000 0.773 118 A CB 0.360 19.325 19.000 -0.058 0.000 1.010 118 A HN 0.251 nan 8.150 nan 0.000 0.493 119 R N 1.008 121.433 120.500 -0.126 0.000 2.573 119 R HA 0.612 4.943 4.340 -0.016 0.000 0.272 119 R C -0.460 175.910 176.300 0.116 0.000 1.009 119 R CA -0.237 55.867 56.100 0.007 0.000 1.059 119 R CB 1.587 31.930 30.300 0.072 0.000 1.112 119 R HN 0.850 nan 8.270 nan 0.000 0.517 120 S N 0.971 116.817 115.700 0.243 0.000 2.538 120 S HA 0.602 5.063 4.470 -0.016 0.000 0.288 120 S C -0.306 174.629 174.600 0.559 0.000 1.108 120 S CA -0.899 57.524 58.200 0.372 0.000 0.971 120 S CB 1.239 64.589 63.200 0.249 0.000 1.041 120 S HN 0.472 nan 8.310 nan 0.000 0.483 121 I N 2.683 123.571 120.570 0.529 0.000 2.433 121 I HA 0.509 4.669 4.170 -0.016 0.000 0.292 121 I C -1.252 175.012 176.117 0.245 0.000 1.001 121 I CA -0.684 60.864 61.300 0.414 0.000 1.119 121 I CB 1.734 39.895 38.000 0.268 0.000 1.289 121 I HN 0.711 nan 8.210 nan 0.000 0.438 122 F N 6.940 126.882 119.950 -0.012 0.000 2.467 122 F HA 0.621 5.138 4.527 -0.016 0.000 0.336 122 F C -0.627 175.121 175.800 -0.087 0.000 1.123 122 F CA -0.583 57.255 58.000 -0.270 0.000 0.964 122 F CB 1.148 39.835 39.000 -0.520 0.000 1.136 122 F HN 0.199 nan 8.300 nan 0.000 0.447 123 I N 6.405 126.773 120.570 -0.337 0.000 2.392 123 I HA 0.389 4.549 4.170 -0.016 0.000 0.295 123 I C -0.749 175.322 176.117 -0.076 0.000 0.985 123 I CA -0.195 61.025 61.300 -0.133 0.000 1.221 123 I CB 1.430 39.340 38.000 -0.151 0.000 1.366 123 I HN 0.448 nan 8.210 nan 0.000 0.467 124 L N 7.222 128.481 121.223 0.061 0.000 2.341 124 L HA 0.632 4.963 4.340 -0.016 0.000 0.267 124 L C -2.337 174.546 176.870 0.023 0.000 1.009 124 L CA -1.887 53.002 54.840 0.081 0.000 0.819 124 L CB 2.366 44.482 42.059 0.096 0.000 1.323 124 L HN 0.341 nan 8.230 nan 0.000 0.425 125 P HA 0.172 nan 4.420 nan 0.000 0.274 125 P C -2.348 174.952 177.300 0.000 0.000 1.237 125 P CA -1.387 61.717 63.100 0.007 0.000 0.793 125 P CB 0.443 32.147 31.700 0.007 0.000 0.977 126 P HA -0.045 nan 4.420 nan 0.000 0.225 126 P C 0.242 177.537 177.300 -0.009 0.000 1.156 126 P CA 0.996 64.094 63.100 -0.003 0.000 0.787 126 P CB 0.267 31.968 31.700 0.002 0.000 0.802 127 S N -2.786 112.908 115.700 -0.009 0.000 2.636 127 S HA 0.358 4.819 4.470 -0.016 0.000 0.268 127 S C 0.601 175.195 174.600 -0.011 0.000 1.159 127 S CA -0.812 57.381 58.200 -0.013 0.000 0.815 127 S CB 1.825 65.019 63.200 -0.010 0.000 1.130 127 S HN -0.181 nan 8.310 nan 0.000 0.471 128 K N 0.196 120.589 120.400 -0.013 0.000 2.057 128 K HA 0.170 4.480 4.320 -0.016 0.000 0.206 128 K C 1.783 178.380 176.600 -0.006 0.000 1.050 128 K CA 1.533 57.814 56.287 -0.010 0.000 0.935 128 K CB -0.528 31.965 32.500 -0.012 0.000 0.715 128 K HN 0.661 nan 8.250 nan 0.000 0.439 129 I N 0.953 121.520 120.570 -0.006 0.000 2.163 129 I HA -0.282 3.878 4.170 -0.016 0.000 0.243 129 I C 2.374 178.490 176.117 -0.002 0.000 1.085 129 I CA 1.485 62.783 61.300 -0.004 0.000 1.347 129 I CB -0.253 37.745 38.000 -0.004 0.000 1.044 129 I HN 0.310 nan 8.210 nan 0.000 0.408 130 E N 1.108 121.307 120.200 -0.002 0.000 2.072 130 E HA -0.231 4.110 4.350 -0.016 0.000 0.191 130 E C 1.978 178.578 176.600 0.001 0.000 0.985 130 E CA 1.131 57.531 56.400 0.000 0.000 0.801 130 E CB -0.294 29.407 29.700 0.002 0.000 0.750 130 E HN 0.285 nan 8.360 nan 0.000 0.452 131 L N 1.479 122.703 121.223 0.001 0.000 1.989 131 L HA -0.199 4.131 4.340 -0.016 0.000 0.211 131 L C 2.019 178.891 176.870 0.003 0.000 1.071 131 L CA 2.574 57.416 54.840 0.003 0.000 0.749 131 L CB -1.072 40.990 42.059 0.004 0.000 0.890 131 L HN 0.341 nan 8.230 nan 0.000 0.431 132 D N -0.604 119.797 120.400 0.002 0.000 2.127 132 D HA -0.331 4.300 4.640 -0.016 0.000 0.190 132 D C 2.279 178.579 176.300 0.000 0.000 1.000 132 D CA 1.998 55.998 54.000 0.002 0.000 0.839 132 D CB -0.121 40.679 40.800 0.000 0.000 0.955 132 D HN 0.399 nan 8.370 nan 0.000 0.446 133 R N 0.313 120.813 120.500 -0.001 0.000 2.094 133 R HA -0.158 4.172 4.340 -0.016 0.000 0.239 133 R C 2.771 179.069 176.300 -0.003 0.000 1.137 133 R CA 1.485 57.584 56.100 -0.002 0.000 0.943 133 R CB -0.072 30.227 30.300 -0.003 0.000 0.850 133 R HN 0.174 nan 8.270 nan 0.000 0.433 134 R N 0.160 120.659 120.500 -0.002 0.000 2.083 134 R HA -0.124 4.206 4.340 -0.016 0.000 0.237 134 R C 2.468 178.766 176.300 -0.004 0.000 1.137 134 R CA 1.662 57.760 56.100 -0.003 0.000 0.951 134 R CB -0.447 29.853 30.300 0.000 0.000 0.851 134 R HN 0.278 nan 8.270 nan 0.000 0.434 135 L N 0.390 121.613 121.223 -0.001 0.000 2.079 135 L HA -0.182 4.148 4.340 -0.016 0.000 0.210 135 L C 2.308 179.178 176.870 -0.001 0.000 1.081 135 L CA 1.290 56.130 54.840 0.001 0.000 0.752 135 L CB -0.326 41.736 42.059 0.005 0.000 0.896 135 L HN 0.150 nan 8.230 nan 0.000 0.433 136 R N 0.211 120.711 120.500 -0.001 0.000 2.377 136 R HA -0.047 4.283 4.340 -0.016 0.000 0.207 136 R C 1.562 177.860 176.300 -0.004 0.000 1.075 136 R CA 0.420 56.519 56.100 -0.002 0.000 1.035 136 R CB -0.553 29.745 30.300 -0.002 0.000 0.857 136 R HN 0.535 nan 8.270 nan 0.000 0.475 137 G N 1.666 110.462 108.800 -0.006 0.000 2.698 137 G HA2 -0.415 3.535 3.960 -0.016 0.000 0.346 137 G HA3 -0.415 3.535 3.960 -0.016 0.000 0.346 137 G C 0.867 175.761 174.900 -0.010 0.000 1.287 137 G CA 0.716 45.810 45.100 -0.010 0.000 0.990 137 G HN 0.285 nan 8.290 nan 0.000 0.545 138 R N 2.704 123.199 120.500 -0.009 0.000 2.280 138 R HA 0.123 4.454 4.340 -0.016 0.000 0.207 138 R C 2.201 178.497 176.300 -0.007 0.000 1.043 138 R CA 1.773 57.868 56.100 -0.009 0.000 1.006 138 R CB -0.933 29.362 30.300 -0.008 0.000 0.885 138 R HN 1.988 nan 8.270 nan 0.000 0.467 139 G N 0.662 109.459 108.800 -0.005 0.000 2.141 139 G HA2 -0.262 3.688 3.960 -0.016 0.000 0.231 139 G HA3 -0.262 3.688 3.960 -0.016 0.000 0.231 139 G C -0.140 174.759 174.900 -0.002 0.000 0.984 139 G CA 0.108 45.206 45.100 -0.004 0.000 0.660 139 G HN 0.431 nan 8.290 nan 0.000 0.525 140 Q N 0.806 120.605 119.800 -0.001 0.000 2.849 140 Q HA 0.475 4.806 4.340 -0.016 0.000 0.289 140 Q C -1.132 174.869 176.000 0.002 0.000 1.012 140 Q CA -0.398 55.405 55.803 0.000 0.000 0.899 140 Q CB 1.110 29.848 28.738 0.000 0.000 1.235 140 Q HN 0.364 nan 8.270 nan 0.000 0.457 141 D N 0.465 120.866 120.400 0.002 0.000 2.736 141 D HA 0.146 4.777 4.640 -0.016 0.000 0.223 141 D C -0.630 175.672 176.300 0.005 0.000 1.231 141 D CA -0.332 53.671 54.000 0.004 0.000 0.818 141 D CB 2.147 42.949 40.800 0.004 0.000 1.587 141 D HN 0.339 nan 8.370 nan 0.000 0.463 142 S N 0.830 116.534 115.700 0.006 0.000 2.549 142 S HA 0.090 4.550 4.470 -0.016 0.000 0.279 142 S C 1.146 175.750 174.600 0.007 0.000 1.321 142 S CA -0.466 57.738 58.200 0.006 0.000 1.054 142 S CB 1.568 64.772 63.200 0.008 0.000 0.899 142 S HN 0.332 nan 8.310 nan 0.000 0.497 143 E N 2.108 122.312 120.200 0.006 0.000 2.284 143 E HA -0.209 4.132 4.350 -0.016 0.000 0.200 143 E C 1.205 177.809 176.600 0.007 0.000 1.008 143 E CA 1.501 57.905 56.400 0.006 0.000 0.829 143 E CB -0.081 29.622 29.700 0.005 0.000 0.744 143 E HN 0.807 nan 8.360 nan 0.000 0.491 144 E N -0.343 119.862 120.200 0.009 0.000 2.170 144 E HA -0.045 4.295 4.350 -0.016 0.000 0.191 144 E C 2.097 178.704 176.600 0.012 0.000 0.981 144 E CA 0.277 56.683 56.400 0.010 0.000 0.830 144 E CB 0.089 29.796 29.700 0.011 0.000 0.775 144 E HN -0.001 nan 8.360 nan 0.000 0.470 145 V N 1.070 120.991 119.914 0.012 0.000 2.719 145 V HA -0.154 3.957 4.120 -0.016 0.000 0.252 145 V C 1.839 177.941 176.094 0.012 0.000 1.065 145 V CA 0.850 63.158 62.300 0.013 0.000 1.086 145 V CB -0.276 31.554 31.823 0.012 0.000 0.700 145 V HN 0.271 nan 8.190 nan 0.000 0.467 146 I N 0.994 121.570 120.570 0.010 0.000 2.202 146 I HA -0.146 4.014 4.170 -0.016 0.000 0.242 146 I C 2.708 178.832 176.117 0.011 0.000 1.091 146 I CA 1.902 63.207 61.300 0.009 0.000 1.368 146 I CB -1.628 36.376 38.000 0.007 0.000 1.058 146 I HN 0.300 nan 8.210 nan 0.000 0.410 147 A N 0.376 123.202 122.820 0.011 0.000 2.019 147 A HA -0.236 4.075 4.320 -0.016 0.000 0.219 147 A C 2.421 180.015 177.584 0.017 0.000 1.164 147 A CA 1.695 53.740 52.037 0.013 0.000 0.644 147 A CB -0.544 18.463 19.000 0.011 0.000 0.805 147 A HN 0.398 nan 8.150 nan 0.000 0.449 148 K N -0.651 119.760 120.400 0.019 0.000 2.155 148 K HA -0.043 4.267 4.320 -0.016 0.000 0.203 148 K C 2.275 178.891 176.600 0.027 0.000 1.052 148 K CA 0.800 57.101 56.287 0.024 0.000 0.948 148 K CB -0.101 32.413 32.500 0.023 0.000 0.728 148 K HN 0.412 nan 8.250 nan 0.000 0.448 149 R N -0.059 120.455 120.500 0.023 0.000 2.062 149 R HA -0.082 4.248 4.340 -0.016 0.000 0.229 149 R C 2.322 178.639 176.300 0.028 0.000 1.128 149 R CA 1.440 57.555 56.100 0.024 0.000 0.960 149 R CB -0.305 30.005 30.300 0.016 0.000 0.855 149 R HN 0.193 nan 8.270 nan 0.000 0.432 150 M N 1.047 120.660 119.600 0.022 0.000 2.108 150 M HA -0.121 4.350 4.480 -0.016 0.000 0.261 150 M C 2.051 178.366 176.300 0.026 0.000 1.066 150 M CA 1.793 57.106 55.300 0.021 0.000 1.107 150 M CB -0.364 32.245 32.600 0.014 0.000 1.356 150 M HN 0.128 nan 8.290 nan 0.000 0.406 151 A N -0.594 122.242 122.820 0.027 0.000 1.858 151 A HA -0.262 4.049 4.320 -0.016 0.000 0.216 151 A C 2.190 179.802 177.584 0.046 0.000 1.190 151 A CA 2.038 54.094 52.037 0.031 0.000 0.617 151 A CB -1.073 17.945 19.000 0.030 0.000 0.827 151 A HN 0.712 nan 8.150 nan 0.000 0.443 152 Q N -0.741 119.093 119.800 0.057 0.000 2.135 152 Q HA -0.164 4.166 4.340 -0.016 0.000 0.204 152 Q C 2.171 178.231 176.000 0.099 0.000 0.981 152 Q CA 1.603 57.456 55.803 0.084 0.000 0.856 152 Q CB -0.334 28.449 28.738 0.075 0.000 0.902 152 Q HN 0.657 nan 8.270 nan 0.000 0.425 153 A N -0.393 122.472 122.820 0.075 0.000 1.873 153 A HA -0.137 4.173 4.320 -0.016 0.000 0.215 153 A C 2.185 179.821 177.584 0.086 0.000 1.186 153 A CA 1.497 53.583 52.037 0.082 0.000 0.616 153 A CB -0.771 18.261 19.000 0.054 0.000 0.823 153 A HN 0.290 nan 8.150 nan 0.000 0.442 154 V N 0.111 120.056 119.914 0.051 0.000 2.332 154 V HA -0.291 3.820 4.120 -0.016 0.000 0.248 154 V C 3.054 179.155 176.094 0.011 0.000 1.055 154 V CA 2.007 64.321 62.300 0.024 0.000 1.038 154 V CB -1.385 30.440 31.823 0.003 0.000 0.651 154 V HN 0.625 nan 8.190 nan 0.000 0.450 155 A N -0.156 122.681 122.820 0.029 0.000 1.883 155 A HA -0.295 4.015 4.320 -0.016 0.000 0.217 155 A C 2.204 179.802 177.584 0.022 0.000 1.186 155 A CA 2.256 54.297 52.037 0.006 0.000 0.624 155 A CB -0.546 18.507 19.000 0.087 0.000 0.822 155 A HN 0.559 nan 8.150 nan 0.000 0.444 156 E N -0.262 120.044 120.200 0.176 0.000 2.031 156 E HA -0.151 4.189 4.350 -0.016 0.000 0.193 156 E C 2.039 178.843 176.600 0.340 0.000 0.994 156 E CA 1.708 58.311 56.400 0.338 0.000 0.800 156 E CB -0.344 29.571 29.700 0.358 0.000 0.752 156 E HN 0.606 nan 8.360 nan 0.000 0.447 157 M N -0.073 119.679 119.600 0.255 0.000 2.267 157 M HA -0.169 4.301 4.480 -0.016 0.000 0.263 157 M C 2.194 178.492 176.300 -0.002 0.000 1.063 157 M CA 1.208 56.615 55.300 0.178 0.000 1.090 157 M CB -0.145 32.512 32.600 0.096 0.000 1.392 157 M HN 0.033 nan 8.290 nan 0.000 0.422 158 S N -0.685 114.949 115.700 -0.110 0.000 2.383 158 S HA -0.154 4.307 4.470 -0.016 0.000 0.229 158 S C 1.349 175.743 174.600 -0.343 0.000 1.030 158 S CA 0.999 59.039 58.200 -0.268 0.000 1.002 158 S CB -0.572 62.324 63.200 -0.508 0.000 0.829 158 S HN 0.528 nan 8.310 nan 0.000 0.467 159 H N 0.284 119.260 119.070 -0.156 0.000 2.536 159 H HA 0.072 4.619 4.556 -0.015 0.000 0.276 159 H C 1.622 176.889 175.328 -0.102 0.000 1.019 159 H CA 0.469 56.442 56.048 -0.124 0.000 1.159 159 H CB -0.459 29.276 29.762 -0.045 0.000 1.373 159 H HN 0.749 nan 8.280 nan 0.000 0.584 160 Y N 0.528 120.587 120.300 -0.403 0.000 2.224 160 Y HA -0.074 4.467 4.550 -0.016 0.000 0.289 160 Y C 2.341 178.141 175.900 -0.166 0.000 1.146 160 Y CA 0.993 58.610 58.100 -0.805 0.000 1.182 160 Y CB -0.420 37.450 38.460 -0.983 0.000 0.983 160 Y HN 0.050 nan 8.280 nan 0.000 0.524 161 A N 0.769 122.926 122.820 -1.104 0.000 2.239 161 A HA -0.059 4.251 4.320 -0.016 0.000 0.209 161 A C 1.749 179.181 177.584 -0.252 0.000 1.171 161 A CA 0.947 52.536 52.037 -0.748 0.000 0.768 161 A CB -0.760 17.731 19.000 -0.848 0.000 0.790 161 A HN 0.691 nan 8.150 nan 0.000 0.478 162 E N -1.459 118.675 120.200 -0.110 0.000 2.511 162 E HA 0.000 4.341 4.350 -0.016 0.000 0.196 162 E C -0.683 175.808 176.600 -0.183 0.000 1.066 162 E CA 0.102 56.431 56.400 -0.118 0.000 0.871 162 E CB -0.003 29.629 29.700 -0.113 0.000 0.863 162 E HN 0.764 nan 8.360 nan 0.000 0.520 163 Y N 0.014 120.303 120.300 -0.018 0.000 2.534 163 Y HA 0.119 4.660 4.550 -0.016 0.000 0.329 163 Y C 1.242 177.158 175.900 0.025 0.000 1.154 163 Y CA -0.881 57.266 58.100 0.079 0.000 1.192 163 Y CB 1.022 39.612 38.460 0.217 0.000 1.275 163 Y HN -0.178 nan 8.280 nan 0.000 0.491 164 D N 0.098 120.609 120.400 0.185 0.000 2.149 164 D HA -0.074 4.556 4.640 -0.016 0.000 0.206 164 D C -0.533 175.650 176.300 -0.196 0.000 0.967 164 D CA 1.573 55.533 54.000 -0.067 0.000 0.848 164 D CB 0.146 40.875 40.800 -0.119 0.000 0.998 164 D HN 0.371 nan 8.370 nan 0.000 0.474 165 Y N -0.431 119.995 120.300 0.210 0.000 2.524 165 Y HA 0.498 5.038 4.550 -0.016 0.000 0.344 165 Y C -0.396 175.626 175.900 0.204 0.000 1.012 165 Y CA -1.181 57.023 58.100 0.174 0.000 1.068 165 Y CB 1.972 40.521 38.460 0.148 0.000 1.249 165 Y HN -0.251 nan 8.280 nan 0.000 0.468 166 L N 3.596 125.016 121.223 0.329 0.000 2.376 166 L HA 0.633 4.963 4.340 -0.016 0.000 0.275 166 L C -1.557 175.424 176.870 0.186 0.000 0.987 166 L CA -0.359 54.639 54.840 0.264 0.000 0.828 166 L CB 0.931 43.128 42.059 0.230 0.000 1.249 166 L HN 0.554 nan 8.230 nan 0.000 0.409 167 I N 5.629 126.286 120.570 0.144 0.000 2.354 167 I HA 0.352 4.512 4.170 -0.016 0.000 0.292 167 I C -0.552 175.595 176.117 0.050 0.000 0.989 167 I CA -0.938 60.403 61.300 0.068 0.000 1.188 167 I CB 1.864 39.873 38.000 0.015 0.000 1.342 167 I HN 0.249 nan 8.210 nan 0.000 0.457 168 V N 5.948 125.881 119.914 0.030 0.000 2.353 168 V HA 0.116 4.226 4.120 -0.016 0.000 0.264 168 V C 0.453 176.545 176.094 -0.004 0.000 1.049 168 V CA -0.523 61.786 62.300 0.015 0.000 0.896 168 V CB 0.843 32.672 31.823 0.010 0.000 1.025 168 V HN 0.629 nan 8.190 nan 0.000 0.475 169 N N 4.335 123.030 118.700 -0.009 0.000 2.739 169 N HA 0.031 4.761 4.740 -0.016 0.000 0.266 169 N C 0.456 175.970 175.510 0.007 0.000 1.168 169 N CA 0.206 53.246 53.050 -0.017 0.000 1.055 169 N CB 0.474 38.949 38.487 -0.021 0.000 1.393 169 N HN 0.704 nan 8.380 nan 0.000 0.514 170 D N 1.093 121.496 120.400 0.006 0.000 2.306 170 D HA -0.071 4.559 4.640 -0.016 0.000 0.239 170 D C -0.533 175.788 176.300 0.036 0.000 1.105 170 D CA 0.517 54.527 54.000 0.017 0.000 0.950 170 D CB -0.067 40.739 40.800 0.009 0.000 1.036 170 D HN 0.461 nan 8.370 nan 0.000 0.428 171 D N -0.028 120.389 120.400 0.029 0.000 2.348 171 D HA -0.067 4.563 4.640 -0.016 0.000 0.253 171 D C 0.984 177.326 176.300 0.070 0.000 1.161 171 D CA -0.306 53.726 54.000 0.053 0.000 0.876 171 D CB 0.548 41.367 40.800 0.031 0.000 1.160 171 D HN 0.039 nan 8.370 nan 0.000 0.459 172 F N 4.062 123.996 119.950 -0.027 0.000 2.095 172 F HA -0.225 4.292 4.527 -0.016 0.000 0.298 172 F C 1.824 177.602 175.800 -0.037 0.000 1.104 172 F CA 1.537 59.517 58.000 -0.034 0.000 1.232 172 F CB 0.186 39.164 39.000 -0.036 0.000 0.987 172 F HN 0.426 nan 8.300 nan 0.000 0.475 173 D N -0.464 119.995 120.400 0.098 0.000 2.104 173 D HA -0.178 4.452 4.640 -0.016 0.000 0.194 173 D C 2.167 178.408 176.300 -0.097 0.000 0.994 173 D CA 2.199 56.196 54.000 -0.005 0.000 0.830 173 D CB -0.285 40.547 40.800 0.052 0.000 0.959 173 D HN 0.323 nan 8.370 nan 0.000 0.452 174 T N 0.993 115.507 114.554 -0.066 0.000 2.708 174 T HA -0.131 4.209 4.350 -0.016 0.000 0.266 174 T C 2.068 176.697 174.700 -0.117 0.000 1.037 174 T CA 1.528 63.586 62.100 -0.070 0.000 1.146 174 T CB -0.314 68.531 68.868 -0.038 0.000 0.865 174 T HN 0.190 nan 8.240 nan 0.000 0.435 175 A N 1.303 124.027 122.820 -0.161 0.000 1.940 175 A HA -0.055 4.256 4.320 -0.016 0.000 0.219 175 A C 2.241 179.661 177.584 -0.274 0.000 1.176 175 A CA 1.328 53.242 52.037 -0.205 0.000 0.631 175 A CB -0.813 18.043 19.000 -0.239 0.000 0.814 175 A HN 0.390 nan 8.150 nan 0.000 0.446 176 L N -0.187 120.808 121.223 -0.381 0.000 2.093 176 L HA -0.080 4.250 4.340 -0.016 0.000 0.208 176 L C 2.427 179.169 176.870 -0.214 0.000 1.085 176 L CA 2.702 57.326 54.840 -0.360 0.000 0.755 176 L CB -1.053 40.759 42.059 -0.412 0.000 0.904 176 L HN 0.391 nan 8.230 nan 0.000 0.435 177 T N -0.821 113.637 114.554 -0.160 0.000 2.777 177 T HA -0.133 4.207 4.350 -0.016 0.000 0.266 177 T C 1.496 176.133 174.700 -0.105 0.000 1.040 177 T CA 1.298 63.332 62.100 -0.110 0.000 1.141 177 T CB -0.319 68.503 68.868 -0.077 0.000 0.868 177 T HN 0.351 nan 8.240 nan 0.000 0.444 178 D N 1.077 121.412 120.400 -0.108 0.000 2.104 178 D HA -0.069 4.562 4.640 -0.016 0.000 0.194 178 D C 2.074 178.299 176.300 -0.125 0.000 0.994 178 D CA 0.751 54.694 54.000 -0.095 0.000 0.830 178 D CB -0.422 40.333 40.800 -0.076 0.000 0.959 178 D HN 0.168 nan 8.370 nan 0.000 0.452 179 L N 1.269 122.405 121.223 -0.145 0.000 2.012 179 L HA -0.174 4.156 4.340 -0.016 0.000 0.210 179 L C 2.099 178.877 176.870 -0.153 0.000 1.073 179 L CA 1.796 56.545 54.840 -0.151 0.000 0.748 179 L CB -0.261 41.693 42.059 -0.174 0.000 0.891 179 L HN -0.113 nan 8.230 nan 0.000 0.431 180 K N -1.503 118.812 120.400 -0.142 0.000 2.026 180 K HA -0.143 4.167 4.320 -0.016 0.000 0.208 180 K C 1.910 178.449 176.600 -0.102 0.000 1.048 180 K CA 1.890 58.107 56.287 -0.116 0.000 0.929 180 K CB -0.472 31.967 32.500 -0.101 0.000 0.713 180 K HN 0.363 nan 8.250 nan 0.000 0.439 181 T N 1.960 116.456 114.554 -0.097 0.000 2.635 181 T HA -0.184 4.156 4.350 -0.016 0.000 0.267 181 T C 1.903 176.538 174.700 -0.108 0.000 1.040 181 T CA 1.566 63.618 62.100 -0.080 0.000 1.156 181 T CB -0.331 68.498 68.868 -0.065 0.000 0.863 181 T HN 0.146 nan 8.240 nan 0.000 0.430 182 I N 0.795 121.252 120.570 -0.190 0.000 2.118 182 I HA -0.197 3.963 4.170 -0.016 0.000 0.241 182 I C 2.318 178.310 176.117 -0.209 0.000 1.070 182 I CA 1.121 62.231 61.300 -0.316 0.000 1.327 182 I CB -0.519 37.139 38.000 -0.570 0.000 1.034 182 I HN 0.192 nan 8.210 nan 0.000 0.405 183 I N 0.608 121.048 120.570 -0.217 0.000 2.151 183 I HA -0.314 3.847 4.170 -0.016 0.000 0.243 183 I C 2.676 178.775 176.117 -0.029 0.000 1.080 183 I CA 1.681 62.886 61.300 -0.160 0.000 1.339 183 I CB -1.362 36.560 38.000 -0.129 0.000 1.039 183 I HN 0.317 nan 8.210 nan 0.000 0.409 184 R N 0.745 121.225 120.500 -0.033 0.000 2.066 184 R HA -0.120 4.211 4.340 -0.016 0.000 0.232 184 R C 2.385 178.698 176.300 0.022 0.000 1.131 184 R CA 1.590 57.691 56.100 0.002 0.000 0.955 184 R CB -0.166 30.130 30.300 -0.007 0.000 0.851 184 R HN 0.322 nan 8.270 nan 0.000 0.432 185 A N 1.219 124.046 122.820 0.012 0.000 1.908 185 A HA -0.174 4.137 4.320 -0.016 0.000 0.218 185 A C 1.917 179.541 177.584 0.066 0.000 1.181 185 A CA 1.528 53.587 52.037 0.037 0.000 0.627 185 A CB -0.416 18.605 19.000 0.037 0.000 0.818 185 A HN 0.385 nan 8.150 nan 0.000 0.445 186 E N -0.135 120.116 120.200 0.084 0.000 2.077 186 E HA -0.175 4.165 4.350 -0.016 0.000 0.193 186 E C 2.115 178.770 176.600 0.092 0.000 0.989 186 E CA 1.067 57.538 56.400 0.118 0.000 0.800 186 E CB -0.291 29.529 29.700 0.200 0.000 0.746 186 E HN 0.613 nan 8.360 nan 0.000 0.452 187 R N 0.276 120.828 120.500 0.086 0.000 2.237 187 R HA 0.030 4.361 4.340 -0.016 0.000 0.219 187 R C 2.191 178.533 176.300 0.070 0.000 1.080 187 R CA 0.332 56.476 56.100 0.073 0.000 0.995 187 R CB -0.068 30.274 30.300 0.069 0.000 0.875 187 R HN 0.127 nan 8.270 nan 0.000 0.462 188 L N 0.433 121.696 121.223 0.067 0.000 2.558 188 L HA 0.050 4.380 4.340 -0.016 0.000 0.225 188 L C 0.680 177.586 176.870 0.060 0.000 1.128 188 L CA 0.002 54.882 54.840 0.066 0.000 0.868 188 L CB -0.043 42.049 42.059 0.055 0.000 1.006 188 L HN 0.047 nan 8.230 nan 0.000 0.454 189 R N -0.153 120.382 120.500 0.057 0.000 2.756 189 R HA -0.080 4.250 4.340 -0.016 0.000 0.264 189 R C 1.121 177.447 176.300 0.043 0.000 1.026 189 R CA -0.097 56.031 56.100 0.045 0.000 1.121 189 R CB 0.428 30.752 30.300 0.039 0.000 0.999 189 R HN -0.018 nan 8.270 nan 0.000 0.449 190 M N 1.946 121.566 119.600 0.032 0.000 2.065 190 M HA -0.199 4.271 4.480 -0.016 0.000 0.259 190 M C 1.832 178.151 176.300 0.032 0.000 1.069 190 M CA 1.937 57.256 55.300 0.032 0.000 1.110 190 M CB -0.434 32.178 32.600 0.021 0.000 1.328 190 M HN 0.678 nan 8.290 nan 0.000 0.405 191 S N 0.032 115.744 115.700 0.020 0.000 2.401 191 S HA -0.300 4.161 4.470 -0.016 0.000 0.236 191 S C 2.109 176.723 174.600 0.023 0.000 1.058 191 S CA 2.066 60.275 58.200 0.014 0.000 1.151 191 S CB -0.753 62.448 63.200 0.001 0.000 1.049 191 S HN 0.546 nan 8.310 nan 0.000 0.432 192 R N 0.357 120.873 120.500 0.028 0.000 2.153 192 R HA 0.069 4.399 4.340 -0.016 0.000 0.218 192 R C 2.511 178.834 176.300 0.038 0.000 1.072 192 R CA 0.618 56.735 56.100 0.028 0.000 0.990 192 R CB -0.042 30.277 30.300 0.031 0.000 0.889 192 R HN 0.378 nan 8.270 nan 0.000 0.452 193 Q N 0.389 120.231 119.800 0.070 0.000 2.123 193 Q HA -0.152 4.178 4.340 -0.016 0.000 0.199 193 Q C 1.764 177.850 176.000 0.143 0.000 0.966 193 Q CA 1.099 56.986 55.803 0.141 0.000 0.845 193 Q CB -0.058 28.778 28.738 0.163 0.000 0.907 193 Q HN 0.236 nan 8.270 nan 0.000 0.439 194 K N 0.721 121.171 120.400 0.084 0.000 2.074 194 K HA -0.265 4.046 4.320 -0.016 0.000 0.209 194 K C 2.073 178.703 176.600 0.049 0.000 1.048 194 K CA 1.684 58.009 56.287 0.064 0.000 0.926 194 K CB 0.136 32.659 32.500 0.039 0.000 0.713 194 K HN 0.034 nan 8.250 nan 0.000 0.444 195 Q N 0.661 120.479 119.800 0.030 0.000 1.941 195 Q HA -0.145 4.186 4.340 -0.016 0.000 0.201 195 Q C 2.100 178.086 176.000 -0.024 0.000 0.982 195 Q CA 1.759 57.565 55.803 0.006 0.000 0.839 195 Q CB -0.205 28.533 28.738 0.000 0.000 0.904 195 Q HN 0.201 nan 8.270 nan 0.000 0.427 196 R N -1.179 119.280 120.500 -0.069 0.000 2.170 196 R HA -0.163 4.167 4.340 -0.016 0.000 0.242 196 R C 0.397 176.500 176.300 -0.328 0.000 1.145 196 R CA 1.694 57.669 56.100 -0.209 0.000 0.984 196 R CB -0.093 30.029 30.300 -0.296 0.000 0.869 196 R HN 0.464 nan 8.270 nan 0.000 0.455 197 H N -0.745 118.332 119.070 0.011 0.000 2.467 197 H HA 0.098 4.645 4.556 -0.016 0.000 0.275 197 H C 0.420 175.752 175.328 0.007 0.000 1.131 197 H CA -0.411 55.642 56.048 0.009 0.000 0.989 197 H CB 0.610 30.378 29.762 0.010 0.000 1.696 197 H HN 0.189 nan 8.280 nan 0.000 0.574 198 D N 1.251 121.694 120.400 0.071 0.000 2.104 198 D HA -0.182 4.448 4.640 -0.016 0.000 0.194 198 D C 2.247 178.574 176.300 0.046 0.000 0.994 198 D CA 1.322 55.351 54.000 0.048 0.000 0.830 198 D CB 0.312 41.125 40.800 0.022 0.000 0.959 198 D HN 0.498 nan 8.370 nan 0.000 0.452 199 A N 0.884 123.729 122.820 0.041 0.000 1.883 199 A HA -0.178 4.133 4.320 -0.016 0.000 0.217 199 A C 2.273 179.883 177.584 0.042 0.000 1.186 199 A CA 1.564 53.621 52.037 0.034 0.000 0.624 199 A CB -0.879 18.137 19.000 0.027 0.000 0.822 199 A HN 0.377 nan 8.150 nan 0.000 0.444 200 L N -0.105 121.158 121.223 0.066 0.000 2.056 200 L HA -0.050 4.281 4.340 -0.016 0.000 0.207 200 L C 2.126 179.016 176.870 0.035 0.000 1.078 200 L CA 1.739 56.611 54.840 0.054 0.000 0.749 200 L CB -0.466 41.639 42.059 0.076 0.000 0.901 200 L HN 0.415 nan 8.230 nan 0.000 0.433 201 I N -0.898 119.699 120.570 0.045 0.000 2.493 201 I HA -0.230 3.931 4.170 -0.016 0.000 0.254 201 I C 2.263 178.392 176.117 0.020 0.000 1.160 201 I CA 0.934 62.251 61.300 0.028 0.000 1.445 201 I CB -0.376 37.646 38.000 0.037 0.000 1.086 201 I HN 0.240 nan 8.210 nan 0.000 0.433 202 S N 0.870 116.583 115.700 0.022 0.000 2.343 202 S HA -0.151 4.310 4.470 -0.016 0.000 0.219 202 S C 2.000 176.607 174.600 0.012 0.000 1.033 202 S CA 1.091 59.300 58.200 0.016 0.000 1.014 202 S CB -0.178 63.032 63.200 0.015 0.000 0.915 202 S HN 0.323 nan 8.310 nan 0.000 0.435 203 K N 1.374 121.781 120.400 0.013 0.000 2.113 203 K HA -0.035 4.275 4.320 -0.016 0.000 0.208 203 K C 2.022 178.626 176.600 0.006 0.000 1.047 203 K CA 1.007 57.300 56.287 0.009 0.000 0.928 203 K CB -0.776 31.730 32.500 0.010 0.000 0.716 203 K HN 0.397 nan 8.250 nan 0.000 0.446 204 L N 0.233 121.459 121.223 0.004 0.000 2.156 204 L HA -0.057 4.273 4.340 -0.016 0.000 0.208 204 L C 1.988 178.858 176.870 0.001 0.000 1.095 204 L CA 0.518 55.358 54.840 0.000 0.000 0.770 204 L CB -0.257 41.799 42.059 -0.004 0.000 0.914 204 L HN 0.033 nan 8.230 nan 0.000 0.439 205 L N 0.220 121.445 121.223 0.003 0.000 2.645 205 L HA 0.211 4.542 4.340 -0.016 0.000 0.234 205 L C 1.485 178.358 176.870 0.004 0.000 1.165 205 L CA -0.624 54.218 54.840 0.003 0.000 0.944 205 L CB -0.498 41.564 42.059 0.005 0.000 1.149 205 L HN 0.153 nan 8.230 nan 0.000 0.446 206 A N 0.000 122.822 122.820 0.003 0.000 2.254 206 A HA 0.000 4.310 4.320 -0.016 0.000 0.244 206 A CA 0.000 52.039 52.037 0.003 0.000 0.836 206 A CB 0.000 19.002 19.000 0.003 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486